flusilazole_CONF6_octanol

Title:	flusilazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209084
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF6_octanol
Si	-0.551951	0.417160	0.833797
F	4.830657	-0.422370	-1.653494
F	-3.666619	-4.708709	0.919522
N	-0.587115	2.693286	-0.758912
N	0.137305	3.388450	0.116610
N	0.576235	4.070044	-1.967544
C	-1.467515	1.632730	-0.324333
C	1.141267	0.121713	0.088903
C	-1.531354	-1.186846	0.819143
C	-0.436326	1.082728	2.578612
C	2.290174	0.686536	0.644355
C	-0.898536	-2.410060	1.054950
C	1.283131	-0.630586	-1.079784
C	-2.914166	-1.200116	0.621070
C	3.539749	0.508958	0.067751
C	-1.606177	-3.602690	1.091534
C	2.520379	-0.821301	-1.676653
C	-3.644857	-2.379509	0.652497
C	-0.315220	3.104209	-1.996216
C	3.627855	-0.243837	-1.086138
C	-2.971585	-3.561733	0.888171
C	0.815435	4.205960	-0.651919
H	-1.815027	1.108880	-1.216107
H	-2.349462	2.068869	0.151476
H	-1.436295	1.240875	2.988496
H	0.074829	0.377372	3.237852
H	0.088869	2.037493	2.623771
H	2.225008	1.281847	1.546589
H	0.173010	-2.449740	1.212294
H	0.417495	-1.088911	-1.544667
H	-3.454548	-0.278869	0.436533
H	4.425695	0.949234	0.506725
H	-1.104533	-4.544352	1.273169
H	2.621487	-1.406868	-2.581212
H	-4.715664	-2.377435	0.495489
H	-0.780055	2.678158	-2.871702
H	1.511166	4.924219	-0.244874

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.912363
Si1	C9	1.879436
Si1	C8	1.873271
Si1	C10	1.871024
F2	C20	1.341827
F3	C21	1.341495
N4	C7	1.445248
N4	N5	1.332132
N4	C19	1.331805
N5	C22	1.311038
N6	C22	1.344083
N6	C19	1.314668
C7	H24	1.092905
C7	H23	1.091075
C8	C13	1.397107
C8	C11	1.395543
C9	C12	1.397253
C9	C14	1.396989
C10	H26	1.092430
C10	H25	1.092224
C10	H27	1.090617
C11	C15	1.387604
C11	H28	1.082898
C12	C16	1.387249
C12	H29	1.083763
C13	C17	1.386870
C13	H30	1.084206
C14	C18	1.387755
C14	H31	1.083865
C15	C20	1.380552
C15	H32	1.082331
C16	C21	1.381077
C16	H33	1.082296
C17	C20	1.381548
C17	H34	1.082284
C18	C21	1.380757
C18	H35	1.082258
C19	H36	1.078919
C22	H37	1.079640

Solvation input


CPCM Dielectric	-0.02531398Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.30307862	Eh
Nuclear Repulsion	1865.90714904	Eh
Electronic Energy	-3138.21022766	Eh
One Electron Energy	-5450.00760343	Eh
Two Electron Energy	2311.79737577	Eh
Potential Energy	-2539.99109241	Eh
Kinetic Energy	1267.68801380	Eh
Virial Ratio	2.00364054
Dispersion correction	-0.018356920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80992	3.52663	-1.28329
y	8.84948	-9.47040	-0.62092
z	6.28719	-5.89769	0.38950
μ [Debye]			3.75644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30307862	Eh
Final Single Point Energy	-1272.32143554
CPCM Dielectric	-0.02531398	Eh
Nuclear Repulsion	1865.90714904	Eh
Dispersion correction	-0.018356920	Eh

Report data

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